Results 11 to 20 of about 10,690,430 (278)

Kick-Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction

Journal of Chemical Information and Modeling, 2021
Here, we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in the first screening of the best individuals.
O. Yáñez, Rodrigo Báez-Grez, Diego Inostroza, Ricardo Pino‐Rios, Walter A. Rabanal-León, J. Contreras‐García, C. Cárdenas, W. Tiznado   +7 more
semanticscholar   +4 more sources

Relativistic effects on the Fukui function [PDF]

Theoretical Chemistry Accounts, 2018
The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the
De Proft, Frank, Geerlings, Paul, Mastalerz, Remigius, Reiher, Markus, Sablon, Nick   +4 more
core   +5 more sources

Chemical reactivity of quinmerac herbicide through the fukui function

Acta Chimica Slovenica, 2014
In the present work we have calculated DFT reactivity descriptors for quinmerac (7-chloro-3-methylquinoline-8-carboxylic acid) at the MP2/6-311++G(d,p)//B3LYP/6-311++G(2d,2p) level of theory to analyze its reactivity.
Luis Humberto Mendoza-Huizar
doaj   +3 more sources

Processing of Odor Information During the Respiratory Cycle in Mice

Frontiers in Neural Circuits, 2022
In the mouse olfactory system, odor signals detected in the olfactory epithelium are converted to a topographic map of activated glomeruli in the olfactory bulb.
Kensaku Mori, Hitoshi Sakano
doaj   +1 more source

Neural Circuitry for Stress Information of Environmental and Internal Odor Worlds

Frontiers in Behavioral Neuroscience, 2022
In mammals, odor information detected in the olfactory epithelium is converted to a topographic map of activated glomeruli in the olfactory bulb. Odor signals are then conveyed by projection neurons to the olfactory cortex for decision making.
Kensaku Mori, Hitoshi Sakano
doaj   +1 more source

A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors [PDF]

Journal of the Serbian Chemical Society, 2020
In this work, the chemical reactivity of isoxaflutole (ISOX) and diketonitrile (DKN) was analyzed at the X/6-311++G(2d,2p) (where X = = B3LYP, M06, M06L and ωB97XD) level of theory, in the gas and aqueous phases. The results indicate that DKN, the active
Mendoza-Huizar Luis H., Rios-Reyes Clara H., Zuñiga-Trejo Hector   +2 more
doaj   +1 more source

The olfactory critical period is determined by activity-dependent Sema7A/PlxnC1 signaling within glomeruli

eLife, 2021
In mice, early exposure to environmental odors affects social behaviors later in life. A signaling molecule, Semaphorin 7A (Sema7A), is induced in the odor-responding olfactory sensory neurons.
Nobuko Inoue, Hirofumi Nishizumi, Rumi Ooyama, Kazutaka Mogi, Katsuhiko Nishimori, Takefumi Kikusui, Hitoshi Sakano   +6 more
doaj   +1 more source

Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Journal of Mathematical Chemistry, 2023
The reason why the local softness (LS) and the local hyper-softness (LHS) allow comparisons of local reactivities among molecular systems of similar or different sizes is analyzed.
Jorge I. Martínez-Araya
semanticscholar   +1 more source

Autistic-Like Behavior and Impairment of Serotonin Transporter and AMPA Receptor Trafficking in N-Ethylmaleimide Sensitive Factor Gene-Deficient Mice

Frontiers in Genetics, 2021
Autism spectrum disorder (ASD), characterized by profound impairment in social interactions and communication skills, is the most common neurodevelopmental disorder.
Min-Jue Xie, Min-Jue Xie, Min-Jue Xie, Keiko Iwata, Keiko Iwata, Keiko Iwata, Yasuyuki Ishikawa, Yuki Nomura, Tomomi Tani, Koshi Murata, Yugo Fukazawa, Yugo Fukazawa, Yugo Fukazawa, Hideo Matsuzaki, Hideo Matsuzaki, Hideo Matsuzaki   +15 more
doaj   +1 more source

Hypothetical Roles of the Olfactory Tubercle in Odor-Guided Eating Behavior

Frontiers in Neural Circuits, 2020
Olfaction plays an important role in the evaluation, motivation, and palatability of food. The chemical identity of odorants is coded by a spatial combination of activated glomeruli in the olfactory bulb, which is referred to as the odor map.
Koshi Murata, Koshi Murata
doaj   +1 more source